3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
-3.8896 2.1278 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8895 2.1248 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 2.6097 -4.5593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 2.5971 4.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6570 -3.7626 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6587 -3.7581 -0.9566 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -0.1580 0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3283 -0.1562 -0.7114 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7884 0.3564 0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7876 0.3576 -0.5664 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5852 0.7600 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 0.7642 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 1.0374 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 1.0348 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8244 -0.7462 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 -0.7441 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 1.2677 2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 1.2754 -2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 1.8477 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 1.8431 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 2.0913 -3.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 2.0816 3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5501 2.3780 -2.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 2.3698 2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8286 -0.6688 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -0.6634 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7677 -1.8333 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -1.8338 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -1.6837 1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7817 -1.6774 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 -2.8481 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 -2.8478 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 -2.7734 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7278 -2.7696 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 -1.1494 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -1.1463 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 1.1144 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 1.1179 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 1.0311 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 1.0401 -3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 3.0150 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 3.0054 3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8830 0.1733 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 0.1808 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 -1.9174 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 -1.9205 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8331 1.7727 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 1.7732 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 -1.6135 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5610 -1.6046 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 -3.6941 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 -3.6959 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 2.3129 -4.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3470 2.2998 4.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2761 -3.5477 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2778 -3.5408 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 47 1 0 0 0 0
2 20 1 0 0 0 0
2 48 1 0 0 0 0
3 21 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 33 1 0 0 0 0
5 55 1 0 0 0 0
6 34 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 25 2 0 0 0 0
15 27 1 0 0 0 0
16 26 2 0 0 0 0
16 28 1 0 0 0 0
17 22 2 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 29 1 0 0 0 0
25 43 1 0 0 0 0
26 30 1 0 0 0 0
26 44 1 0 0 0 0
27 31 2 0 0 0 0
27 45 1 0 0 0 0
28 32 2 0 0 0 0
28 46 1 0 0 0 0
29 33 2 0 0 0 0
29 49 1 0 0 0 0
30 34 2 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
4.2 InChl
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1
4.3 InChlKey
YNVJOQCPHWKWSO-ZBVBGGFBSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C3C(C(C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 光叶蛇葡萄 |
Hance Snakegrape |
Ampelopsis brevipedunculata var. hancei |
| 金雀根 |
Chinese Peashrub Root |
Caragana sinica |
| 欧洲葡萄 |
European Grape |
Vitis vinifera |
7. 相关靶点
8. 相关疾病
